Mechanistic investigation of CO2 hydrogenation to methanol on W-doped Cu surfaces

Mechanistic investigation of CO2 hydrogenation to methanol on W-doped Cu surfaces

Density functional theory (DFT) computations were applied to study the adsorption of intermediates, the thermodynamic and kinetic mechanism of the conversion of CO2 to methanol upon the W-doped Cu surface, and the effect of W-doping on the decomposition and selectivity of methanol. For this reason,...

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Bibliographic Details
Main Authors: Hamideh Khodabandeh, Ali Nakhaei Pour, Ali Mohammadi
Format: Article
Language:English
Published: Elsevier 2024-12-01
Series:Journal of CO2 Utilization
Subjects:
CO2 hydrogenation
Density functional theory
Mechanism
Methanol
Online Access:http://www.sciencedirect.com/science/article/pii/S2212982024003329

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http://www.sciencedirect.com/science/article/pii/S2212982024003329

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